[3-[[5-[[5-[3-[[(6aS)-2-methoxy-11-oxidanylidene-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-azanyl-propylidene]azanium chloride

Systemtic Name: [3-[[5-[[5-[3-[[(6aS)-2-methoxy-11-oxidanylidene-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-azanyl-propylidene]azanium chloride Openeye Name: [3-[[5-[[5-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoylamino]-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]-1-amino-propylidene]ammonium chloride CAS Name: [3-[[[5-[[[5-[[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-1-oxopropyl]amino]-1-methyl-2-pyrrolyl]-oxomethyl]amino]-1-methyl-2-pyrrolyl]-oxomethyl]amino]-1-aminopropylidene]ammonium chloride IUPAC Name: [3-[[5-[[5-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-aminopropylidene]azanium chloride Traditional Name: [3-[[5-[[5-[3-[[(6aS)-11-keto-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoylamino]-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]-1-amino-propylidene]ammonium chloride Formula: C31H38ClN9O6 MolecularWeight: 668.14312

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=CC=C1NC(=O)CCOC2=C(C=C3C(=C2)N=CC4CCCN4C3=O)OC)C(=O)NC5=CC=C(N5C)C(=O)NCCC(=[NH2+])N.[Cl-]

Isomeric SMILES

CN1C(=CC=C1NC(=O)CCOC2=C(C=C3C(=C2)N=C[C@@H]4CCCN4C3=O)OC)C(=O)NC5=CC=C(N5C)C(=O)NCCC(=[NH2+])N.[Cl-]

InChI

InChI=1S/C31H37N9O6.ClH/c1-38-21(29(42)34-12-10-25(32)33)6-9-27(38)37-30(43)22-7-8-26(39(22)2)36-28(41)11-14-46-24-16-20-19(15-23(24)45-3)31(44)40-13-4-5-18(40)17-35-20;/h6-9,15-18H,4-5,10-14H2,1-3H3,(H3,32,33)(H,34,42)(H,36,41)(H,37,43);1H/t18-;/m0./s1